THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH ...THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY THE TARGET SEQUENCE.
解像度: 1.99→29.961 Å / Num. obs: 47285 / % possible obs: 99.1 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 30.512 Å2 / Rmerge(I) obs: 0.061 / Net I/σ(I): 10.77
反射 シェル
解像度 (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
Diffraction-ID
% possible all
1.91-1.98
0.73
1.5
25954
9056
1
98.5
1.98-2.06
0.496
2.1
25547
8870
1
98.5
2.06-2.15
0.357
2.9
24407
8463
1
98.4
2.15-2.26
0.251
4.1
24883
8628
1
99
2.26-2.41
0.169
5.8
27237
9419
1
99.2
2.41-2.59
0.127
7.6
24897
8581
1
99.3
2.59-2.85
0.085
11.2
25947
8939
1
99.5
2.85-3.26
0.054
16.9
25852
8902
1
99.5
3.26-4.1
0.035
25
25777
8906
1
99.3
4.1-29.961
0.027
29.9
26325
9039
1
99.4
-
位相決定
位相決定
手法: 多波長異常分散
-
解析
ソフトウェア
名称
バージョン
分類
NB
REFMAC
5.2.0019
精密化
PHENIX
精密化
SHELX
位相決定
MolProbity
3beta29
モデル構築
XSCALE
データスケーリング
PDB_EXTRACT
3.006
データ抽出
XDS
データ削減
SHELXD
位相決定
autoSHARP
位相決定
精密化
構造決定の手法: 多波長異常分散 / 解像度: 1.99→29.961 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.964 / Occupancy max: 1 / Occupancy min: 0.2 / SU B: 5.231 / SU ML: 0.077 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.11 / ESU R Free: 0.106 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES 詳細: 1.HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2.ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY. 3.A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN ...詳細: 1.HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2.ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY. 3.A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE MSE RESIDUES WAS REDUCED TO 0.75 TO ACCOUNT FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. 4.SODIUM ION, ETHYLENE GLYCOL MOLECULES AND CHLORIDE IONS FROM CRYSTALLIZATION AND CRYOPROTECTANT ARE MODELED INTO THISSTRUCTURE, RESPECTIVELY. 5.ONE PLP MOLECULE FROM PROTEIN EXPRESSION ARE MODELED IN THIS STRUCTURE WITH CLEAR ELECTRON DENSITY SUPPORT.
Rfactor
反射数
%反射
Selection details
Rfree
0.175
2140
5.1 %
RANDOM
Rwork
0.147
-
-
-
obs
0.149
41858
99.43 %
-
溶媒の処理
イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: BABINET MODEL WITH MASK